[2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate

C19H28O5S — CID 20677812

IUPAC[2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate
SMILESCC(O)CCC(=O)OC1C(C)C(CO)OC(Sc2ccccc2)C1C
InChIInChI=1S/C19H28O5S/c1-12(21)9-10-17(22)24-18-13(2)16(11-20)23-19(14(18)3)25-15-7-5-4-6-8-15/h4-8,12-14,16,18-21H,9-11H2,1-3H3
InChIKeyHPQWTMFVYLZANS-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.84
Rot. Bonds7

About [2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate

[2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate (PubChem CID 20677812) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate
PubChem CID20677812
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name[2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate
SMILESCC(O)CCC(=O)OC1C(C)C(CO)OC(Sc2ccccc2)C1C
InChIInChI=1S/C19H28O5S/c1-12(21)9-10-17(22)24-18-13(2)16(11-20)23-19(14(18)3)25-15-7-5-4-6-8-15/h4-8,12-14,16,18-21H,9-11H2,1-3H3
InChIKeyHPQWTMFVYLZANS-UHFFFAOYSA-N
XLogP2.84
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one
CID 46930653
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
Phenyl 2,3,4-tri-O-acetyl-a-L-thiorhamnopyranoside
CID 11188229
ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
Phenyl 2,3,4-Tri-O-acetyl-1-thio-alpha-L-rhamnopyranoside
CID 130197816
[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 145129074
[(3R,5S,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 173946115
Phenyl 2,3,4-tri-o-acetyl-1-thio-beta-l-fucopyranoside
CID 14131728
(3-Acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate
CID 21254620
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate?
The IUPAC name of [2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate (CID 20677812) is [2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate.
What is the SMILES notation for [2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate?
The canonical SMILES for [2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate is CC(O)CCC(=O)OC1C(C)C(CO)OC(Sc2ccccc2)C1C.
What is the InChIKey of [2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate?
The InChIKey is HPQWTMFVYLZANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5S/c1-12(21)9-10-17(22)24-18-13(2)16(11-20)23-19(14(18)3)25-15-7-5-4-6-8-15/h4-8,12-14,16,18-21H,9-11H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate?
[2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate has a molecular weight of 368.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate is sourced from PubChem (CID 20677812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).